4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-8-yl]anilino)benzonitrile

C54H28N6O2 — CID 155644994

About 4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-8-yl]anilino)benzonitrile

4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-8-yl]anilino)benzonitrile (PubChem CID 155644994) has the molecular formula C54H28N6O2 and a molecular weight of 792.86 g/mol. Its IUPAC name is 4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-8-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-8-yl]anilino)benzonitrile
• PubChem CID: 155644994
• Molecular Formula: C54H28N6O2
• Molecular Weight: 792.86 g/mol
• Exact Mass: 792.23
• IUPAC Name: 4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-8-yl]anilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(C#N)cc2)c2ccc3cc4c(cc3c2)oc2c4ccc3c4cc5ccc(N(c6ccc(C#N)cc6)c6ccc(C#N)cc6)cc5cc4oc32)cc1
• InChI: InChI=1S/C54H28N6O2/c1-58-40-10-20-44(21-11-40)60(43-16-6-35(32-57)7-17-43)46-19-9-37-27-50-48-23-22-47-49-26-36-8-18-45(24-38(36)28-51(49)61-53(47)54(48)62-52(50)29-39(37)25-46)59(41-12-2-33(30-55)3-13-41)42-14-4-34(31-56)5-15-42/h2-29H
• InChIKey: YJVNYYGZINHYFR-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 108.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.86
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-8-yl]anilino)benzonitrile?

The IUPAC name of 4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-8-yl]anilino)benzonitrile (CID 155644994) is 4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-8-yl]anilino)benzonitrile.

What is the SMILES notation for 4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-8-yl]anilino)benzonitrile?

The canonical SMILES for 4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-8-yl]anilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(C#N)cc2)c2ccc3cc4c(cc3c2)oc2c4ccc3c4cc5ccc(N(c6ccc(C#N)cc6)c6ccc(C#N)cc6)cc5cc4oc32)cc1.

What is the InChIKey of 4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-8-yl]anilino)benzonitrile?

The InChIKey is YJVNYYGZINHYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28N6O2/c1-58-40-10-20-44(21-11-40)60(43-16-6-35(32-57)7-17-43)46-19-9-37-27-50-48-23-22-47-49-26-36-8-18-45(24-38(36)28-51(49)61-53(47)54(48)62-52(50)29-39(37)25-46)59(41-12-2-33(30-55)3-13-41)42-14-4-34(31-56)5-15-42/h2-29H.

What are the key properties of 4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-8-yl]anilino)benzonitrile?

4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-8-yl]anilino)benzonitrile has a molecular weight of 792.86 g/mol, XLogP of 14.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-8-yl]anilino)benzonitrile is sourced from PubChem (CID 155644994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).